diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate

C25H29NO4 — CID 162399830

IUPACdiethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](Cc2ccccc2)CN2CCc3ccccc3[C@H]21
InChIInChI=1S/C25H29NO4/c1-3-29-23(27)25(24(28)30-4-2)20(16-18-10-6-5-7-11-18)17-26-15-14-19-12-8-9-13-21(19)22(25)26/h5-13,20,22H,3-4,14-17H2,1-2H3/t20-,22+/m1/s1
InChIKeyQDOYMXXEIQCSBN-IRLDBZIGSA-N
MW407.51 g/mol
LogP3.57
Rot. Bonds6

About diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate

diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate (PubChem CID 162399830) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
PubChem CID162399830
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Namediethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](Cc2ccccc2)CN2CCc3ccccc3[C@H]21
InChIInChI=1S/C25H29NO4/c1-3-29-23(27)25(24(28)30-4-2)20(16-18-10-6-5-7-11-18)17-26-15-14-19-12-8-9-13-21(19)22(25)26/h5-13,20,22H,3-4,14-17H2,1-2H3/t20-,22+/m1/s1
InChIKeyQDOYMXXEIQCSBN-IRLDBZIGSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 122177934
methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 122177942
3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate
CID 135002097
diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398914
diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
Ethyl 1-[(2-methylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 54669714
dimethyl (2R,4Z)-4-benzylidene-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 12083789
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
Diethyl 2-benzyl-3-phenyloxazinane-4,4-dicarboxylate
CID 12172784

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The IUPAC name of diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate (CID 162399830) is diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The canonical SMILES for diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](Cc2ccccc2)CN2CCc3ccccc3[C@H]21.
What is the InChIKey of diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The InChIKey is QDOYMXXEIQCSBN-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H29NO4/c1-3-29-23(27)25(24(28)30-4-2)20(16-18-10-6-5-7-11-18)17-26-15-14-19-12-8-9-13-21(19)22(25)26/h5-13,20,22H,3-4,14-17H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate is sourced from PubChem (CID 162399830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).